CID 162843

57781-96-1

Structural Information

Molecular Formula
C23H17ClN8O11S3
SMILES
C1=CC2=C(C(=CC(=C2C=C1NC3=NC(=NC(=N3)N)Cl)S(=O)(=O)O)O)N=NC4=C(C5=C(C=C4)C(=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C23H17ClN8O11S3/c24-21-28-22(26)30-23(29-21)27-8-1-2-9-11(5-8)14(44(35,36)37)6-13(33)19(9)32-31-12-4-3-10-15(45(38,39)40)7-16(46(41,42)43)18(25)17(10)20(12)34/h1-7,33-34H,25H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H3,26,27,28,29,30)
InChIKey
FEPQHKSSOPEILX-UHFFFAOYSA-N
Compound name
4-amino-6-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-hydroxy-4-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.98676 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.99404 213.4
[M+Na]+ 734.97598 221.1
[M+NH4]+ 730.02058 218.3
[M+K]+ 750.94992 220.0
[M-H]- 710.97948 212.4
[M+Na-2H]- 732.96143 237.2
[M]+ 711.98621 216.2
[M]- 711.98731 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.